Computational de-orphanization of the olive oil biophenol oleacein: Discovery of new metabolic and epigenetic targets.

Computational de-orphanization of the olive oil biophenol oleacein: Discovery of new metabolic and epigenetic targets. Food Chem Toxicol. 2019 May 28;: Authors: Cuyàs E, Castillo D, Llorach-Parés L, Lozano-Sánchez J, Verdura S, Nonell-Canals A, Brunet J, Bosch-Barrera J, Joven J, Valdés R, Sanchez-Martinez M, Segura-Carretero A, Menendez JA Abstract The health promoting effects of extra virgin olive oil (EVOO) relate to its unique repertoire of phenolic compounds. Here, we used a chemoinformatics approach to computationally identify endogenous ligands and assign putative biomolecular targets to oleacein, one of the most abundant secoiridoids in EVOO. Using a structure-based virtual profiling software tool and reference databases containing more than 9000 binding sites protein cavities, we identified 996 putative oleacein targets involving more than 700 proteins. We subsequently identified the high-level functions of oleacein in terms of biomolecular interactions, signaling pathways, and protein-protein interaction (PPI) networks. Delineation of the oleacein target landscape revealed that the most significant modules affected by oleacein were associated with metabolic processes (e.g., glucose and lipid metabolism) and chromatin-modifying enzymatic activities (i.e., histone post-translational modifications). We experimentally confirmed that, in a low-micromolar physiological range (<20 μmol/l), oleacein was capable of inhibit...
Source: Food and Chemical Toxicology - Category: Food Science Authors: Tags: Food Chem Toxicol Source Type: research